Malenov Dušan P, Ninković Dragan B, Zarić Snežana D
Innovation Center of the Department of Chemistry, Studentski trg 12-16, Belgrade (Serbia).
Chemphyschem. 2015 Mar 16;16(4):761-8. doi: 10.1002/cphc.201402589. Epub 2015 Jan 28.
CCSD(T)/CBS energies for stacking of nickel and copper chelates are calculated and used as benchmark data for evaluating the performance of dispersion-corrected density functionals for calculating the interaction energies. The best functionals for modeling the stacking of benzene with the nickel chelate are M06HF-D3 with the def2-TZVP basis set, and B3LYP-D3 with either def2-TZVP or aug-cc-pVDZ basis set, whereas for copper chelate the PBE0-D3 with def2-TZVP basis set yielded the best results. M06L-D3 with aug-cc-pVDZ gives satisfying results for both chelates. Most of the tested dispersion-corrected density functionals do not reproduce the benchmark data for stacking of benzene with both nickel (no unpaired electrons) and copper chelate (one unpaired electron), whereas a number of these functionals perform well for interactions of organic molecules.
计算了镍和铜螯合物堆积的CCSD(T)/CBS能量，并将其用作评估色散校正密度泛函计算相互作用能性能的基准数据。用于模拟苯与镍螯合物堆积的最佳泛函是采用def2-TZVP基组的M06HF-D3，以及采用def2-TZVP或aug-cc-pVDZ基组的B3LYP-D3，而对于铜螯合物，采用def2-TZVP基组的PBE0-D3产生了最佳结果。采用aug-cc-pVDZ的M06L-D3对两种螯合物都给出了令人满意的结果。大多数经过测试的色散校正密度泛函不能重现苯与镍（无未成对电子）和铜螯合物（一个未成对电子）堆积的基准数据，而其中一些泛函在有机分子相互作用方面表现良好。
